[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

C28H24Cl2N2O5 — CID 19128063

About [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (PubChem CID 19128063) has the molecular formula C28H24Cl2N2O5 and a molecular weight of 539.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• PubChem CID: 19128063
• Molecular Formula: C28H24Cl2N2O5
• Molecular Weight: 539.42 g/mol
• Exact Mass: 538.11
• IUPAC Name: [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• SMILES: CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCC)cc1Cl
• InChI: InChI=1S/C28H24Cl2N2O5/c1-3-11-35-26-21(29)12-16(13-22(26)30)28(33)36-17-9-10-19-24(14-17)37-27(32)20(15-31)25(19)18-7-5-6-8-23(18)34-4-2/h5-10,12-14,25H,3-4,11,32H2,1-2H3
• InChIKey: HGYKJYVYCQEYMI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (CID 19128063) is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2OCC)cc1Cl.

What is the InChIKey of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

The InChIKey is HGYKJYVYCQEYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5/c1-3-11-35-26-21(29)12-16(13-22(26)30)28(33)36-17-9-10-19-24(14-17)37-27(32)20(15-31)25(19)18-7-5-6-8-23(18)34-4-2/h5-10,12-14,25H,3-4,11,32H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate?

[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate has a molecular weight of 539.42 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is sourced from PubChem (CID 19128063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).